3-(2-Chloroethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid

Base Information

Chemical Name:3-(2-Chloroethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid
CAS No.:113942-32-8
Molecular Formula:C7H6 Cl N5 O3
Molecular Weight:243.61
Hs Code.:
NSC Number:382056
DSSTox Substance ID:DTXSID20921243
Nikkaji Number:J302.501B
Wikidata:Q82894030
ChEMBL ID:CHEMBL31897
Mol file:113942-32-8.mol

Synonyms:3-(2-chloroethyl)-4-oxo-3H-imidazo(5,1-d)-1,2,3,5-tetrazine-8-carboxylic acid;3-COITC

Suppliers and Price of 3-(2-Chloroethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
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price

Total 2 raw suppliers

Chemical Property of 3-(2-Chloroethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid

Chemical Property:

Vapor Pressure:1.05E-11mmHg at 25°C
Boiling Point:521.6°Cat760mmHg
Flash Point:269.2°C
PSA：102.38000
Density:1.94g/cm³
LogP:-0.77700
XLogP3:0.2
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:3
Exact Mass:243.0159168
Heavy Atom Count:16
Complexity:349

Purity/Quality:: 99% ^*data from raw suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:C1=NC(=C2N1C(=O)N(N=N2)CCCl)C(=O)O

Technology Process of 3-(2-Chloroethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid

There total 2 articles about 3-(2-Chloroethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 100.0%

: 85622-95-3
mitozolomide

: 113942-32-8
3-(2-chloroethyl)-3,4-dihydro-4-oxoimidazo<5,1-d><1,2,3,5>tetrazine-8-carboxylic acid

Guidance literature:: With sulfuric acid; sodium nitrite;
DOI:10.1016/S0223-5234(01)01331-9

Reference yield: 54.0%

: 113942-31-7
benzyl 3-(2-chloroethyl)-3H-4-oxoimidazo<5,1-d>-1,2,3,5-tetrazine-8-carboxylate

: 113942-32-8
3-(2-chloroethyl)-3,4-dihydro-4-oxoimidazo<5,1-d><1,2,3,5>tetrazine-8-carboxylic acid

Guidance literature:: With hydrogen; palladium on activated charcoal;
DOI:10.1021/jm00167a018

Reference yield: 63.0%

: 1738-77-8
L-leucine benzyl ester p-toluenesulfonate

: 113942-32-8
3-(2-chloroethyl)-3,4-dihydro-4-oxoimidazo<5,1-d><1,2,3,5>tetrazine-8-carboxylic acid

: N-α-{3-(2-chloroethyl)-3,4-dihydro-4-oxoimidazo[5,1-d]-1,2,3,5-tetrazin-8-carbonyl}-L-leucine benzyl ester

Guidance literature:: With benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; triethylamine; In dichloromethane; at 20 ℃;
DOI:10.1021/jm020936d